Study : Rv1880c (atomeDB@cbs.cnrs.fr)


Main Binding Site Prediction:


Binding Site Prediction

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Binding Site Number :C7_S1
Best Complexes choosen after comparative docking [pKd > 3] : 5 (5 maxi)

Complexes [Theoretical pKd]FileVolume (A3)
(FPocket)
Hydrophobicity
Score(FPocket)
Contacts Ligand/Receptor [<4A] in Site C7_S1
Complex: EDO_C_26(3R9B) / Model_21(3R9B/C) = [3.1] Download530.47-16.71MKDKLHWLAMHGVIRGIAAIGIRRGDLQARLIADPAVATDPVPFYDEVRSHGALVRNRANYLTVDHRLAHDLLRSDDFRVVSFGENLPPPLRWLERRTRGDQLHPLREPSLLAVEPPDHTRYRKTVSAVFTSRAVSALRDLVEQTAINLLDRFAEQPGIVDVVGRYCSQLPIVVISEILGVPEHDRPRVLEFGELAAPSLDIGIPWRQYLRVQQGIRGFDCWLEGHLQQLRHAPGDDLMSQLIQIAESGDNETQLDETELRAIAGLVLVAGFETTVNLLGNGIRMLLDTPEHLATLRQHPELWPNTVEEILRLDSPVQLTARVACRDVEVAGVRIKRGEVVVIYLAAANRDPAVFPDPHRFDIERPNAGRHLAFSTGRHFCLGAALARAEGEVGLRTFFDRFPDVRAAGAGSRRDTRVLRGWSTLPVTLGPARSMVSP
Complex: GOL_A_8(3MGX) / Model_127(3MGX/A) = [3.1] Download661.4313.83MKDKLHWLAMHGVIRGIAAIGIRRGDLQARLIADPAVATDPVPFYDEVRSHGALVRNRANYLTVDHRLAHDLLRSDDFRVVSFGENLPPPLRWLERRTRGDQLHPLREPSLLAVEPPDHTRYRKTVSAVFTSRAVSALRDLVEQTAINLLDRFAEQPGIVDVVGRYCSQLPIVVISEILGVPEHDRPRVLEFGELAAPSLDIGIPWRQYLRVQQGIRGFDCWLEGHLQQLRHAPGDDLMSQLIQIAESGDNETQLDETELRAIAGLVLVAGFETTVNLLGNGIRMLLDTPEHLATLRQHPELWPNTVEEILRLDSPVQLTARVACRDVEVAGVRIKRGEVVVIYLAAANRDPAVFPDPHRFDIERPNAGRHLAFSTGRHFCLGAALARAEGEVGLRTFFDRFPDVRAAGAGSRRDTRVLRGWSTLPVTLGPARSMVSP
Complex: D12_A_14(3R9B) / Model_11(3R9B/A) = [3.6] Download1055.4840.09MKDKLHWLAMHGVIRGIAAIGIRRGDLQARLIADPAVATDPVPFYDEVRSHGALVRNRANYLTVDHRLAHDLLRSDDFRVVSFGENLPPPLRWLERRTRGDQLHPLREPSLLAVEPPDHTRYRKTVSAVFTSRAVSALRDLVEQTAINLLDRFAEQPGIVDVVGRYCSQLPIVVISEILGVPEHDRPRVLEFGELAAPSLDIGIPWRQYLRVQQGIRGFDCWLEGHLQQLRHAPGDDLMSQLIQIAESGDNETQLDETELRAIAGLVLVAGFETTVNLLGNGIRMLLDTPEHLATLRQHPELWPNTVEEILRLDSPVQLTARVACRDVEVAGVRIKRGEVVVIYLAAANRDPAVFPDPHRFDIERPNAGRHLAFSTGRHFCLGAALARAEGEVGLRTFFDRFPDVRAAGAGSRRDTRVLRGWSTLPVTLGPARSMVSP
Complex: HEM_A_2(1JIN) / Model_8(1JIN/A) = [10.5] Download646.0835.76MKDKLHWLAMHGVIRGIAAIGIRRGDLQARLIADPAVATDPVPFYDEVRSHGALVRNRANYLTVDHRLAHDLLRSDDFRVVSFGENLPPPLRWLERRTRGDQLHPLREPSLLAVEPPDHTRYRKTVSAVFTSRAVSALRDLVEQTAINLLDRFAEQPGIVDVVGRYCSQLPIVVISEILGVPEHDRPRVLEFGELAAPSLDIGIPWRQYLRVQQGIRGFDCWLEGHLQQLRHAPGDDLMSQLIQIAESGDNETQLDETELRAIAGLVLVAGFETTVNLLGNGIRMLLDTPEHLATLRQHPELWPNTVEEILRLDSPVQLTARVACRDVEVAGVRIKRGEVVVIYLAAANRDPAVFPDPHRFDIERPNAGRHLAFSTGRHFCLGAALARAEGEVGLRTFFDRFPDVRAAGAGSRRDTRVLRGWSTLPVTLGPARSMVSP
Complex: HEM_A_2(1JIP) / Model_2(1JIP/A) = [11.0] Download546.3836.85MKDKLHWLAMHGVIRGIAAIGIRRGDLQARLIADPAVATDPVPFYDEVRSHGALVRNRANYLTVDHRLAHDLLRSDDFRVVSFGENLPPPLRWLERRTRGDQLHPLREPSLLAVEPPDHTRYRKTVSAVFTSRAVSALRDLVEQTAINLLDRFAEQPGIVDVVGRYCSQLPIVVISEILGVPEHDRPRVLEFGELAAPSLDIGIPWRQYLRVQQGIRGFDCWLEGHLQQLRHAPGDDLMSQLIQIAESGDNETQLDETELRAIAGLVLVAGFETTVNLLGNGIRMLLDTPEHLATLRQHPELWPNTVEEILRLDSPVQLTARVACRDVEVAGVRIKRGEVVVIYLAAANRDPAVFPDPHRFDIERPNAGRHLAFSTGRHFCLGAALARAEGEVGLRTFFDRFPDVRAAGAGSRRDTRVLRGWSTLPVTLGPARSMVSP
Consensus
[pKd Mean = 6.26]
-687
(s=190)
21
(s=21)
MKDKLHWLAMHGVIRGIAAIGIRRGDLQARLIADPAVATDPVPFYDEVRSHGALVRNRANYLTVDHRLAHDLLRSDDFRVVSFGENLPPPLRWLERRTRGDQLHPLREPSLLAVEPPDHTRYRKTVSAVFTSRAVSALRDLVEQTAINLLDRFAEQPGIVDVVGRYCSQLPIVVISEILGVPEHDRPRVLEFGELAAPSLDIGIPWRQYLRVQQGIRGFDCWLEGHLQQLRHAPGDDLMSQLIQIAESGDNETQLDETELRAIAGLVLVAGFETTVNLLGNGIRMLLDTPEHLATLRQHPELWPNTVEEILRLDSPVQLTARVACRDVEVAGVRIKRGEVVVIYLAAANRDPAVFPDPHRFDIERPNAGRHLAFSTGRHFCLGAALARAEGEVGLRTFFDRFPDVRAAGAGSRRDTRVLRGWSTLPVTLGPARSMVSP